1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one

C21H28N4OS — CID 4984029

IUPAC1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C21H28N4OS/c26-20(11-10-17-6-4-5-7-17)24-12-14-25(15-13-24)21-22-19(23-27-21)16-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2
InChIKeyOQLAERCRKRJTLJ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 4984029) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID4984029
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C21H28N4OS/c26-20(11-10-17-6-4-5-7-17)24-12-14-25(15-13-24)21-22-19(23-27-21)16-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2
InChIKeyOQLAERCRKRJTLJ-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
CID 3447253
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 7301636
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
CID 3933827
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3384769

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one (CID 4984029) is 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one is O=C(CCC1CCCC1)N1CCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is OQLAERCRKRJTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-20(11-10-17-6-4-5-7-17)24-12-14-25(15-13-24)21-22-19(23-27-21)16-18-8-2-1-3-9-18/h1-3,8-9,17H,4-7,10-16H2.
What are the key properties of 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one?
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 384.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 4984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).